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BDBM747393

E3L038385
Internal ID: BDB038385
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038385/BDB038385.sdf
Basic Properties
Compound ID
E3L038385
Internal ID
BDB038385
Molecular formula
C33H33F3N6O2
Molecular weight
602.661000
Exact mass
602.261709
XLogP
6.1663
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 7
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
NKGXQTOKWLPFDQ-LJQANCHMSA-N
SMILES
C[C@@H](NCC1(O)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccccc3-c3nncn3C)cc(C3CC3)n1)C2=O
Aliases
BDBM747393 (preferred) 2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[(1R)-1-[(1-hydroxycyclobutyl)methylamino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747393 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM747393 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747393 Open - 10.7270/Q279498Q
PubChem CID165411369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NCC1(O)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccccc3-c3nncn3C)cc(C3CC3)n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038385/BDB038385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038385/BDB038385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038385/BDB038385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038385/BDB038385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038385/BDB038385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747393 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1